methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate

C16H21NO3S — CID 162649627

IUPACmethyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC(C(N)=O)C2CCCC2)cc1
InChIInChI=1S/C16H21NO3S/c1-20-16(19)13-8-6-11(7-9-13)10-21-14(15(17)18)12-4-2-3-5-12/h6-9,12,14H,2-5,10H2,1H3,(H2,17,18)
InChIKeyKWHOQMIDNLWISN-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.75
Rot. Bonds6

About methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate

methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate (PubChem CID 162649627) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate
PubChem CID162649627
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Namemethyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC(C(N)=O)C2CCCC2)cc1
InChIInChI=1S/C16H21NO3S/c1-20-16(19)13-8-6-11(7-9-13)10-21-14(15(17)18)12-4-2-3-5-12/h6-9,12,14H,2-5,10H2,1H3,(H2,17,18)
InChIKeyKWHOQMIDNLWISN-UHFFFAOYSA-N
XLogP2.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate (CID 162649627) is methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSC(C(N)=O)C2CCCC2)cc1.
What is the InChIKey of methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate?
The InChIKey is KWHOQMIDNLWISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-20-16(19)13-8-6-11(7-9-13)10-21-14(15(17)18)12-4-2-3-5-12/h6-9,12,14H,2-5,10H2,1H3,(H2,17,18).
What are the key properties of methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate?
methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate has a molecular weight of 307.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-1-cyclopentyl-2-oxoethyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 162649627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).